pypath.utils.unichem.Unichem§

class pypath.utils.unichem.Unichem[source]§

Bases: object

Client for the UniChem drug compound identifier translation service (https://www.ebi.ac.uk/unichem/).

Methods

`__init__`()
`connectivity_search`(id_list, id_type[, ...])	Search for structurally and chemically similar compounds based on cheminformatics similarity metrics.
`inchikey2anything`(target, lst)	Translate InChi keys to another identifier type using the ChEMBL web service.
`info`(source)	Print information about one source.
`smiles2chembl`(smiles)	Translate SMILES to ChEMBL ID using the ChEMBL web service.
`translate`(source, target, lst)	Translate one drug compound identifier to another identifier type using the UniChem web service.
`usage`()	Prints usage information and examples to the standard output.

connectivity_search(id_list: str | set, id_type: str | int, parameters: list[int] = [1, 0, 0, 0, 0, 1, 0])[source]§

Search for structurally and chemically similar compounds based on cheminformatics similarity metrics. Read more at https://www.ebi.ac.uk/unichem/info/widesearchInfo.

Args

id_list:: One or more identifiers to query.
id_type:: Type of the identifiers, either as a string label or a number as used by UniChem. SMILES is not available in this type of query.
parameters:: A list of parameters A-H as described in https://www.ebi.ac.uk/unichem/info/widesearchInfo.

Returns

Returns None, the results are stored in the result attribute of this object.

inchikey2anything(target, lst)[source]§

Translate InChi keys to another identifier type using the ChEMBL web service.

Args

target (str,int): The target ID type, either as a string label: or as a number, as used in UniChem.

lst (str,set): One or more InChi keys.

Returns

Returns None, the results are stored in the result attribute of this object.

static info(source)[source]§

Print information about one source.

smiles2chembl(smiles)[source]§

Translate SMILES to ChEMBL ID using the ChEMBL web service.

Args: smiles (str,list): One or more SMILES.
Returns: Returns None, the results are stored in the result attribute of this object.

translate(source, target, lst)[source]§

Translate one drug compound identifier to another identifier type using the UniChem web service. For an up to date list of identifier types see https://www.ebi.ac.uk/unichem/ucquery/listSources.

Args

source (str,int): The source ID type, either as a string label: or as a number, as used in UniChem.
target (str,int): The target ID type, either as a string label: or as a number, as used in UniChem.

lst (str,set): One or more identifiers to translate.

Returns

Returns None, the results are stored in the result attribute of this object.

usage()[source]§: Prints usage information and examples to the standard output.